CID 71313553

4-[(4-chlorophenyl)methyl]-2-(1-methyl-1-oxidoazepan-1-ium-4-yl)phthalazin-1-one

Structural Information

Molecular Formula

C₂₂H₂₄ClN₃O₂

SMILES

C[N+]1(CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl)[O-]

InChI

InChI=1S/C22H24ClN3O2/c1-26(28)13-4-5-18(12-14-26)25-22(27)20-7-3-2-6-19(20)21(24-25)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3

InChIKey

QFWLGALGCDUDAP-UHFFFAOYSA-N

Compound name

4-[(4-chlorophenyl)methyl]-2-(1-methyl-1-oxidoazepan-1-ium-4-yl)phthalazin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 397.1557 Da
Monoisotopic Mass: 3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	398.162976	198.5
[M+Na]+	420.144918	205.5
[M-H]-	396.148424	203.6
[M+NH4]+	415.189523	207.4
[M+K]+	436.118858	197.3
[M+H-H2O]+	380.152960	190.3
[M+HCOO]-	442.153901	207.2
[M+CH3COO]-	456.169551	211.2
[M+Na-2H]-	418.130366	202.0
[M]+	397.15515142	192.4
[M]-	397.15624858	192.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.